Table S1.
Data collection and refinement
| Dataset | Unliganded | Unliganded + inhibitor | EDTA | EDTA + inhibitor |
| Resolution range (Å) | 46.1–1.8 (1.91–1.80) | 43.1–2.0 (2.12–2.00) | 46.2–2.0 (2.12–2.00) | 46.1–2.0 (2.12–2.00) |
| Unit cell (P6522) (Å): a, c | 132.0, 155.6 | 131.8, 155.6 | 132.4, 155.7 | 132.1, 155.6 |
| Rsymm* (%) | 9.6 (62.3) | 10.8 (57.5) | 11.6 (59.5) | 13.6 (78.8) |
| <I/sig(I)> | 13.4 (2.8) | 13.5 (3.1) | 14.3 (3.0) | 11.9 (2.3) |
| Completeness (%) | 99.1 (98.3) | 99.2 (98.8) | 98.9 (99.1) | 98.9 (98.7) |
| Observations: total/unique | 364,023/73,616 | 266,429/53,872 | 268,857/54,336 | 266,967/53,880 |
| Rwork/Rfree | 15.4/17.3 | 15.7/18.6 | 15.8/18.5 | 16.7/18.9 |
| Nonhydrogen atoms | 4,263 | 4,204 | 4,126 | 4,130 |
| Protein/Inhibitor/ions/solvent | 3,608/–/12/643 | 3,608/54/8/534 | 3,597/–/9/520 | 3,608/54/8/460 |
| B-factors (Å2) | ||||
| Overall/Wilson plot | 20.9/24.2 | 23.5/26.4 | 22.1/24.6 | 24.5/27.0 |
| Protein/inhibitor/ions/solvent | 19.0/–/24.3/32.6 | 22.1/17.3/22.7/33.4 | 20.7/–/26.9/31.5 | 23.5/19.1/27.0/33.1 |
| Rmsd bond length (Å) | 0.007 | 0.007 | 0.007 | 0.007 |
| Rmds bonded B-factors (Å2) | 3.6 | 3.7 | 4.2 | 4.0 |
Values of the highest resolution shell are given in parentheses.
*
Rsymm=ΣhΣl|Ihl-<Ih>|/ ΣhΣl|<Ih>|.